3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol

C14H10FNOS — CID 83129856

IUPAC3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol
SMILESOc1cc(F)cc(Cc2nc3ccccc3s2)c1
InChIInChI=1S/C14H10FNOS/c15-10-5-9(6-11(17)8-10)7-14-16-12-3-1-2-4-13(12)18-14/h1-6,8,17H,7H2
InChIKeyVELJEPGRBQIFEY-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.73
Rot. Bonds2

About 3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol

3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol (PubChem CID 83129856) has the molecular formula C14H10FNOS and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol
PubChem CID83129856
Molecular FormulaC14H10FNOS
Molecular Weight259.31 g/mol
Exact Mass259.05
IUPAC Name3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol
SMILESOc1cc(F)cc(Cc2nc3ccccc3s2)c1
InChIInChI=1S/C14H10FNOS/c15-10-5-9(6-11(17)8-10)7-14-16-12-3-1-2-4-13(12)18-14/h1-6,8,17H,7H2
InChIKeyVELJEPGRBQIFEY-UHFFFAOYSA-N
XLogP3.73
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]phenol
CID 43306339
2-(thiophen-3-ylmethyl)-1,3-benzothiazole
CID 102192956
3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol
CID 28665440
3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline
CID 107579603
2-[2-(4-fluorophenyl)ethyl]-1,3-benzothiazole
CID 56978575
2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769518
5-(1,3-benzothiazol-2-yl)-N-(3,5-difluorophenyl)pentanamide
CID 24530018
2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]phenol
CID 80740445
5-(1,3-benzothiazol-2-ylmethyl)pyridin-2-amine
CID 79818659
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol
CID 28665229
5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid
CID 79818498

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol (CID 83129856) is 3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol is Oc1cc(F)cc(Cc2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol?
The InChIKey is VELJEPGRBQIFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNOS/c15-10-5-9(6-11(17)8-10)7-14-16-12-3-1-2-4-13(12)18-14/h1-6,8,17H,7H2.
What are the key properties of 3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol?
3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol has a molecular weight of 259.31 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol is sourced from PubChem (CID 83129856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).